Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002320

Phytochemical name: Methyl salicylate

Synonymous chemical names:
methyl 2-hydroxyl-benzoate, methyl salicylate*, betula, methylsalicylate, me-salicylate, Methyl Salicylate, methyl salicylicate, Methyl salicylate, methyl salicylate, methyl-salicylate, methyl salicylatea

External chemical identifiers:
CID:CID_4133, ChEMBL:CHEMBL108545, ChEBI:CHEBI:31832, ZINC:ZINC000000000490, FDASRS:LAV5U5022Y, SureChEMBL:SCHEMBL5312, MolPort-001-783-865

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Chemical structure information

SMILES:
COC(=O)c1ccccc1O

InChI:
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

InChIKey:
OSWPMRLSEDHDFF-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6O

Functional groups:
cC(=O)OC, cO

Link to spectral information:
MSBNK-Athens_Univ-AU501408, MSBNK-RIKEN_ReSpect-PS123601, MSBNK-RIKEN-PR100930, MSBNK-Fac_Eng_Univ_Tokyo-JP008983, MSBNK-Athens_Univ-AU501407, MSBNK-Athens_Univ-AU501409, MSBNK-Athens_Univ-AU501404, MSBNK-Athens_Univ-AU501403, MSBNK-Athens_Univ-AU501402, MSBNK-Athens_Univ-AU501401, MSBNK-Athens_Univ-AU501405

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.026

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Chemical structure download